[2-({4-[(5-propylfuran-2-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol

• ChemBase编号: 558214
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: c1(oc(cc1)CCC)CN1CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: CCCc1ccc(o1)CN1CCN(CC1)Cc1ccccc1CO
• InChI: InChI=1S/C20H28N2O2/c1-2-5-19-8-9-20(24-19)15-22-12-10-21(11-13-22)14-17-6-3-4-7-18(17)16-23/h3-4,6-9,23H,2,5,10-16H2,1H3
• InChIKey: VONMKXFJSGJLAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-({4-[(5-propylfuran-2-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• IUPAC传统名: [2-({4-[(5-propylfuran-2-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• 别名: [2-({4-[(5-propyl-2-furyl)methyl]piperazin-1-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.946132
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.69850147
• LogD (pH = 7.4): 2.4221802
• Log P: 2.9457846
• 摩尔折射率: 98.7449 cm^3
• 极化性: 38.066906 Å^3
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -2.4
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 7